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Summary Geometry Related PDB entries

7OG

Summary

Name:	[(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](naphthalen-2-yl)methanone
Formula:	C22 H21 N5 O
Formal charge:	0
Formula weight:	371.435 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](naphthalen-2-yl)methanone
OpenEye OEToolkits	2.0.6	[(3~{S})-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c51ncnn1c(C4CN(C(c3ccc2c(cccc2)c3)=O)CCC4)cc(C)n5
InChI	InChI	1.03	InChI=1S/C22H21N5O/c1-15-11-20(27-22(25-15)23-14-24-27)19-7-4-10-26(13-19)21(28)18-9-8-16-5-2-3-6-17(16)12-18/h2-3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1H3/t19-/m0/s1
InChIKey	InChI	1.03	TXIOKRWXRUIBEA-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc([C@H]2CCCN(C2)C(=O)c3ccc4ccccc4c3)n5ncnc5n1
SMILES	CACTVS	3.385	Cc1cc([CH]2CCCN(C2)C(=O)c3ccc4ccccc4c3)n5ncnc5n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(n2c(n1)ncn2)[C@H]3CCCN(C3)C(=O)c4ccc5ccccc5c4
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(n2c(n1)ncn2)C3CCCN(C3)C(=O)c4ccc5ccccc5c4

221716

건을2024-06-26부터공개중

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